tert-butyl N-[1-[[3-amino-5-(4-methylimidazol-1-yl)phenyl]methyl-ethylamino]butan-2-yl]carbamate

C22H35N5O2 — CID 164543125

IUPACtert-butyl N-[1-[[3-amino-5-(4-methylimidazol-1-yl)phenyl]methyl-ethylamino]butan-2-yl]carbamate
SMILESCCC(CN(CC)Cc1cc(N)cc(-n2cnc(C)c2)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H35N5O2/c1-7-19(25-21(28)29-22(4,5)6)14-26(8-2)13-17-9-18(23)11-20(10-17)27-12-16(3)24-15-27/h9-12,15,19H,7-8,13-14,23H2,1-6H3,(H,25,28)
InChIKeyKQKXEZJCDWZPNB-UHFFFAOYSA-N
MW401.56 g/mol
LogP3.89
Rot. Bonds8

About tert-butyl N-[1-[[3-amino-5-(4-methylimidazol-1-yl)phenyl]methyl-ethylamino]butan-2-yl]carbamate

tert-butyl N-[1-[[3-amino-5-(4-methylimidazol-1-yl)phenyl]methyl-ethylamino]butan-2-yl]carbamate (PubChem CID 164543125) has the molecular formula C22H35N5O2 and a molecular weight of 401.56 g/mol. Its IUPAC name is tert-butyl N-[1-[[3-amino-5-(4-methylimidazol-1-yl)phenyl]methyl-ethylamino]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[3-amino-5-(4-methylimidazol-1-yl)phenyl]methyl-ethylamino]butan-2-yl]carbamate
PubChem CID164543125
Molecular FormulaC22H35N5O2
Molecular Weight401.56 g/mol
Exact Mass401.28
IUPAC Nametert-butyl N-[1-[[3-amino-5-(4-methylimidazol-1-yl)phenyl]methyl-ethylamino]butan-2-yl]carbamate
SMILESCCC(CN(CC)Cc1cc(N)cc(-n2cnc(C)c2)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H35N5O2/c1-7-19(25-21(28)29-22(4,5)6)14-26(8-2)13-17-9-18(23)11-20(10-17)27-12-16(3)24-15-27/h9-12,15,19H,7-8,13-14,23H2,1-6H3,(H,25,28)
InChIKeyKQKXEZJCDWZPNB-UHFFFAOYSA-N
XLogP3.89
TPSA85.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[3-amino-5-(4-methylimidazol-1-yl)phenyl]methyl-ethylamino]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[3-amino-5-(4-methylimidazol-1-yl)phenyl]methyl-ethylamino]butan-2-yl]carbamate (CID 164543125) is tert-butyl N-[1-[[3-amino-5-(4-methylimidazol-1-yl)phenyl]methyl-ethylamino]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[3-amino-5-(4-methylimidazol-1-yl)phenyl]methyl-ethylamino]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[3-amino-5-(4-methylimidazol-1-yl)phenyl]methyl-ethylamino]butan-2-yl]carbamate is CCC(CN(CC)Cc1cc(N)cc(-n2cnc(C)c2)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[[3-amino-5-(4-methylimidazol-1-yl)phenyl]methyl-ethylamino]butan-2-yl]carbamate?
The InChIKey is KQKXEZJCDWZPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O2/c1-7-19(25-21(28)29-22(4,5)6)14-26(8-2)13-17-9-18(23)11-20(10-17)27-12-16(3)24-15-27/h9-12,15,19H,7-8,13-14,23H2,1-6H3,(H,25,28).
What are the key properties of tert-butyl N-[1-[[3-amino-5-(4-methylimidazol-1-yl)phenyl]methyl-ethylamino]butan-2-yl]carbamate?
tert-butyl N-[1-[[3-amino-5-(4-methylimidazol-1-yl)phenyl]methyl-ethylamino]butan-2-yl]carbamate has a molecular weight of 401.56 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[3-amino-5-(4-methylimidazol-1-yl)phenyl]methyl-ethylamino]butan-2-yl]carbamate is sourced from PubChem (CID 164543125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).